[Wien] ABNiO_4
Peter Blaha
peter.blaha at tuwien.ac.at
Mon Mar 11 08:25:03 CET 2024
A structure optimization of a magnetic structure with several TM atoms
may take many iterations.
You should probably start out with a normal
runsp -fc 2 -orb -p -i 80 (it may not converge in 40 cycles ?).
Then inspect the forces. How large are they ? If they are larger than 5
mRy/bohr, it is probably worth to optimize the structure and you restart
the runsp command using -min
After a couple of cycles investigate :ENE and :FR
both quantities should go down slowly, but expect jumps, etc.
As I said before, it may take even a couple of 100 cycles in a bad case.
Am 11.03.2024 um 04:51 schrieb delamora:
> Dear WIEN2k community,
> I am working a
> ABNiO_4
>
> where A and B share the same site, so I put A in two sites and B in the
> other two sites. Since A and B have different sizes I have to minimize
> the structure.
> ***nohup runsp -orb -min -fc 1 -p -NI &
> In this case I also see oscillations of the forces.
> Here are the forces of the last iteration;
> ----------------------------
> ABNiO4.scf::FGL001: 1.ATOM 0.000000000 0.000000000
> 89.369305586 total forces
> ABNiO4.scf::FGL002: 2.ATOM 0.000000000 0.000000000
> -253.427240886 total forces
> ABNiO4.scf::FGL003: 3.ATOM 0.000000000 0.000000000
> 32.087849035 total forces
> ABNiO4.scf::FGL004: 4.ATOM 0.000000000 0.000000000
> 99.761608403 total forces
> ABNiO4.scf::FGL005: 5.ATOM 0.000000000 0.000000000
> -120.437642031 total forces
> ABNiO4.scf::FGL006: 6.ATOM 0.000000000 0.000000000
> 23.840739934 total forces
> ABNiO4.scf::FGL007: 7.ATOM 0.000000000 0.000000000
> -60.926691968 total forces
> ABNiO4.scf::FGL008: 8.ATOM 0.000000000 0.000000000
> 22.195104724 total forces
> ABNiO4.scf::FGL009: 9.ATOM 0.000000000 0.000000000
> 20.766471668 total forces
> ABNiO4.scf::FGL010: 10.ATOM 0.000000000 0.000000000
> -5.722578633 total forces
> ABNiO4.scf::FGL011: 11.ATOM 0.000000000 0.000000000
> 14.621551816 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> 153.431946551 total forces
> -----------------------------
> Here are the force of the atom 12 in iterations;
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -64.465764131 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -41.781609892 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -27.247532095 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> 31.011050339 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> 24.821461776 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -7.745121027 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -12.782219090 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> 24.338729371 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -3.622094674 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -13.464840283 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -44.338512354 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -43.360101483 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -42.603280808 total forces
> ABNiO4.scf::FGL012: 12.ATOM 0.000000000 0.000000000
> -78.672058990 total forces
> ------------------------------
> As it can be seen the system the ninimization does not seems to work,
> the forces oscilate.
> In this case, compared with the "Graphene + M" case, there are no Van
> der Waals forces.
>
> Saludos
>
> Pablo
> ------------------------------------------------------------------------
> *De:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de
> Lyudmila Dobysheva via Wien <wien at zeus.theochem.tuwien.ac.at>
> *Enviado:* sábado, 9 de marzo de 2024 08:30 a. m.
> *Para:* wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
> *Cc:* Lyudmila Dobysheva <lyuka17 at mail.ru>
> *Asunto:* Re: [Wien] Graphene + M
> 08.03.2024 21:26, delamora wrote:
>> I am trying to add atoms on top of graphene.
>> Since it is a weak bond I need to use Non Local Van der Waals functional
>> so I add Grafeno-M.innlvdw
>> and run
>> nohup run -p -nlvdw -NI &
>> and then
>> nohup run -p -nlvdw -NI -min -fc 1 &
>> What happens is that the forces start to increase, so I run
>> nohup run -p -nlvdw -NI &
>> and when I run
>> nohup run -p -nlvdw -NI -min -fc 1 &
>> the forces are small again, but they increase again, and so on.
>
> It's not quite clear: forces start to increase and move the atom further
> from the atomic plain of carbon?
> What happens next? There should be a minimum force in the center between
> the planes and the second=third place close to the plane. Or the atom
> tends to enter the carbon plane?
> What is distance between the planes?
> Where is the starting position of the added atom?
> I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.
>
> Best wishes
> Lyudmila Dobysheva
> ------------------
> http://ftiudm.ru/content/view/25/103/lang,english/
> <http://ftiudm.ru/content/view/25/103/lang,english/>
> Institute of Physics and Technology,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
> Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
> Skype: lyuka18 (office), lyuka17 (home)
> E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
More information about the Wien
mailing list